2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid

C19H17ClFN3O5 — CID 25256560

IUPAC2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid
SMILESCCC(C)Oc1ncc(-c2nc(-c3ccc(OCC(=O)O)c(F)c3)no2)cc1Cl
InChIInChI=1S/C19H17ClFN3O5/c1-3-10(2)28-19-13(20)6-12(8-22-19)18-23-17(24-29-18)11-4-5-15(14(21)7-11)27-9-16(25)26/h4-8,10H,3,9H2,1-2H3,(H,25,26)
InChIKeyREWHJLLGBKUZED-UHFFFAOYSA-N
MW421.81 g/mol
LogP4.23
Rot. Bonds8

About 2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid

2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid (PubChem CID 25256560) has the molecular formula C19H17ClFN3O5 and a molecular weight of 421.81 g/mol. Its IUPAC name is 2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid
PubChem CID25256560
Molecular FormulaC19H17ClFN3O5
Molecular Weight421.81 g/mol
Exact Mass421.08
IUPAC Name2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid
SMILESCCC(C)Oc1ncc(-c2nc(-c3ccc(OCC(=O)O)c(F)c3)no2)cc1Cl
InChIInChI=1S/C19H17ClFN3O5/c1-3-10(2)28-19-13(20)6-12(8-22-19)18-23-17(24-29-18)11-4-5-15(14(21)7-11)27-9-16(25)26/h4-8,10H,3,9H2,1-2H3,(H,25,26)
InChIKeyREWHJLLGBKUZED-UHFFFAOYSA-N
XLogP4.23
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid (CID 25256560) is 2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid is CCC(C)Oc1ncc(-c2nc(-c3ccc(OCC(=O)O)c(F)c3)no2)cc1Cl.
What is the InChIKey of 2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid?
The InChIKey is REWHJLLGBKUZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O5/c1-3-10(2)28-19-13(20)6-12(8-22-19)18-23-17(24-29-18)11-4-5-15(14(21)7-11)27-9-16(25)26/h4-8,10H,3,9H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid?
2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid has a molecular weight of 421.81 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(6-butan-2-yloxy-5-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 25256560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).